(2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide

C28H37N3O3 — CID 22870508

About (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide

(2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide (PubChem CID 22870508) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide
• PubChem CID: 22870508
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide
• SMILES: CC(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CC3CCCCC3)C(N)=O)COc3ccccc32)cc1
• InChI: InChI=1S/C28H37N3O3/c1-19(2)22-14-12-21(13-15-22)17-31-25-10-6-7-11-26(25)34-18-24(28(31)33)30-23(27(29)32)16-20-8-4-3-5-9-20/h6-7,10-15,19-20,23-24,30H,3-5,8-9,16-18H2,1-2H3,(H2,29,32)/t23-,24-/m0/s1
• InChIKey: AADULVCQNAOABB-ZEQRLZLVSA-N
• XLogP: 4.52
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide?

The IUPAC name of (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide (CID 22870508) is (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide?

The canonical SMILES for (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide is CC(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CC3CCCCC3)C(N)=O)COc3ccccc32)cc1.

What is the InChIKey of (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide?

The InChIKey is AADULVCQNAOABB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-19(2)22-14-12-21(13-15-22)17-31-25-10-6-7-11-26(25)34-18-24(28(31)33)30-23(27(29)32)16-20-8-4-3-5-9-20/h6-7,10-15,19-20,23-24,30H,3-5,8-9,16-18H2,1-2H3,(H2,29,32)/t23-,24-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide?

(2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide has a molecular weight of 463.62 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide is sourced from PubChem (CID 22870508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).